Literature summary for 1.8.1.B1 extracted from

Simeonov, A.; Jadhav, A.; Sayed, A.A.; Wang, Y.; Nelson, M.E.; Thomas, C.J.; Inglese, J.; Williams, D.L.; Austin, C.P.
Quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade (2008), PLoS Negl. Trop. Dis., 2, e127.

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Application

Application	Comment	Organism
medicine	quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade, several of which are highly potent and should serve both as mechanistic tools for probing the redox balance in Schistosome mansoni, and starting points for developing medicinal leads for treatments for schistosomiasis	Schistosoma mansoni

Inhibitors

Inhibitors	Comment	Organism	Structure
(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis(2-furylmethanone)	-	Schistosoma mansoni
(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis(2-thienylmethanone)	-	Schistosoma mansoni
(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis[(1,3-dimethyl-1H-pyrazol-4-yl)methanone]	-	Schistosoma mansoni
(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis[(4-methoxyphenyl)methanone]	-	Schistosoma mansoni
2-(4-chlorophenoxy)-6-methyl-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide	-	Schistosoma mansoni
2-(4-ethoxyphenoxy)-6-methyl-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide	-	Schistosoma mansoni
3-bromo-5-butoxy-6H-anthra[1,9-cd]isoxazol-6-one	-	Schistosoma mansoni
4-phenyl-1,2,5-oxadiazole-3-carbonitrile 2-oxide	-	Schistosoma mansoni
6-methyl-2-phenoxy-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide	-	Schistosoma mansoni
diethyl (3-bromo-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)propanedioate	-	Schistosoma mansoni
dimethyl (3-bromo-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)propanedioate	-	Schistosoma mansoni
P-1,3-benzothiazol-2-yl-N-(2-fluorophenyl)-P-phenylphosphinic amide	-	Schistosoma mansoni
P-1,3-benzothiazol-2-yl-N-(5-chloropyridin-2-yl)-P-phenylphosphinic amide	-	Schistosoma mansoni
P-1,3-benzothiazol-2-yl-P-phenyl-N-1,3-thiazol-2-ylphosphinic amide	-	Schistosoma mansoni

Organism

Organism	UniProt	Comment	Textmining
Schistosoma mansoni	-	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
5,5'-dithiobis(2-nitrobenzoic acid) + NADPH + H+	-	Schistosoma mansoni	2-nitro-5-thiobenzoate + NADP+	-	?

Synonyms

Synonyms	Comment	Organism
TGR	-	Schistosoma mansoni
thioredoxin/glutathione reductase	-	Schistosoma mansoni

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.00002	-	-	Schistosoma mansoni	(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis(2-thienylmethanone)
0.000025	-	-	Schistosoma mansoni	(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis(2-furylmethanone)
0.000025	-	-	Schistosoma mansoni	P-1,3-benzothiazol-2-yl-P-phenyl-N-1,3-thiazol-2-ylphosphinic amide
0.00006	-	-	Schistosoma mansoni	(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis[(4-methoxyphenyl)methanone]
0.00008	-	-	Schistosoma mansoni	dimethyl (3-bromo-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)propanedioate
0.00015	-	-	Schistosoma mansoni	3-bromo-5-butoxy-6H-anthra[1,9-cd]isoxazol-6-one
0.00055	-	-	Schistosoma mansoni	2-(4-chlorophenoxy)-6-methyl-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide
0.0006	-	-	Schistosoma mansoni	2-(4-ethoxyphenoxy)-6-methyl-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide
0.0008	-	-	Schistosoma mansoni	P-1,3-benzothiazol-2-yl-N-(5-chloropyridin-2-yl)-P-phenylphosphinic amide
0.0018	-	-	Schistosoma mansoni	4-phenyl-1,2,5-oxadiazole-3-carbonitrile 2-oxide
0.002	-	-	Schistosoma mansoni	(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis[(1,3-dimethyl-1H-pyrazol-4-yl)methanone]
0.004	-	-	Schistosoma mansoni	6-methyl-2-phenoxy-2,3-dihydro-1,3,2-diazaphosphinin-4(1H)-one 2-oxide
0.009	-	-	Schistosoma mansoni	diethyl (3-bromo-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)propanedioate
0.012	-	-	Schistosoma mansoni	P-1,3-benzothiazol-2-yl-N-(2-fluorophenyl)-P-phenylphosphinic amide

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Release 2023.1 (January 2023)